Data quality metrics extracted from 6xhx.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "d1efd83054287e2d660bfaba5175955c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.51,
    "b": 448.86,
    "c": 619.61,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [224.430,2.550],
    "number_observations": 18783803,
    "number_observations_unique": 1869146,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.258
      },
      {
        "type": "R(meas)",
        "value": 0.272
      },
      {
        "type": "I/SigI",
        "value": 7.440
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 10.049
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.550],
      "number_observations": 1085849,
      "number_observations_unique": 137715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.129
        },
        {
          "type": "R(meas)",
          "value": 2.278
        },
        {
          "type": "I/SigI",
          "value": 0.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.885
        },
        {
          "type": "CC(1/2)",
          "value": 0.163
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.620],
      "number_observations": 1397270,
      "number_observations_unique": 134230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.892
        },
        {
          "type": "R(meas)",
          "value": 1.989
        },
        {
          "type": "I/SigI",
          "value": 1.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.410
        },
        {
          "type": "CC(1/2)",
          "value": 0.259
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations": 1352076,
      "number_observations_unique": 130568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.522
        },
        {
          "type": "R(meas)",
          "value": 1.601
        },
        {
          "type": "I/SigI",
          "value": 1.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.355
        },
        {
          "type": "CC(1/2)",
          "value": 0.355
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations": 1300499,
      "number_observations_unique": 126809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.220
        },
        {
          "type": "R(meas)",
          "value": 1.283
        },
        {
          "type": "I/SigI",
          "value": 1.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.256
        },
        {
          "type": "CC(1/2)",
          "value": 0.466
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.850],
      "number_observations": 1233279,
      "number_observations_unique": 122964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.915
        },
        {
          "type": "R(meas)",
          "value": 0.964
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.030
        },
        {
          "type": "CC(1/2)",
          "value": 0.594
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations": 1092081,
      "number_observations_unique": 118788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.648
        },
        {
          "type": "R(meas)",
          "value": 0.687
        },
        {
          "type": "I/SigI",
          "value": 3.210
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.194
        },
        {
          "type": "CC(1/2)",
          "value": 0.711
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.050],
      "number_observations": 1198021,
      "number_observations_unique": 114884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "R(meas)",
          "value": 0.518
        },
        {
          "type": "I/SigI",
          "value": 4.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.428
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.160],
      "number_observations": 1191731,
      "number_observations_unique": 110566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.417
        },
        {
          "type": "I/SigI",
          "value": 6.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.778
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.290],
      "number_observations": 1136315,
      "number_observations_unique": 106222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 7.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.698
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.440],
      "number_observations": 1073986,
      "number_observations_unique": 101481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "I/SigI",
          "value": 8.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.583
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.610],
      "number_observations": 1005382,
      "number_observations_unique": 96598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 9.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.408
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.800],
      "number_observations": 928610,
      "number_observations_unique": 91460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 11.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.153
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.030],
      "number_observations": 836456,
      "number_observations_unique": 85947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 12.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.732
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.310],
      "number_observations": 734733,
      "number_observations_unique": 79910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 13.640
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.195
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.660],
      "number_observations": 786004,
      "number_observations_unique": 73836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 15.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.645
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.100],
      "number_observations": 707714,
      "number_observations_unique": 66953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 17.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.570
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.700],
      "number_observations": 619269,
      "number_observations_unique": 59158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 17.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.468
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [8.060,6.580],
      "number_observations": 499788,
      "number_observations_unique": 50237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 18.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.949
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [11.400,8.060],
      "number_observations": 377010,
      "number_observations_unique": 38881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 20.450
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.697
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [224.430,11.400],
      "number_observations": 227730,
      "number_observations_unique": 21939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 24.240
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 10.380
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 224.430 224.430 2.690
High resolution limit [Å] 2.550 11.400 2.620
R(merge) 0.2580 0.0760 1.8920
R(meas) 0.2720 0.0810 1.9890
CC(1/2) 0.993 0.994 0.259
Completeness [%] 99.9 99.4 100.0
Multiplicity 10.0 10.4 10.4


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
224.430-11.400 0.0760 0.0810 0.994 99.4 10.4
11.400-8.060 0.1090 0.1140 0.995 99.5 9.7
8.060-6.580 0.1380 0.1450 0.991 100.0 9.9
6.580-5.700 0.1590 0.1670 0.987 100.0 10.5
5.700-5.100 0.1680 0.1760 0.984 100.0 10.6
5.100-4.660 0.1820 0.1920 0.980 100.0 10.6
4.660-4.310 0.1890 0.2000 0.970 99.7 9.2
4.310-4.030 0.2090 0.2210 0.966 100.0 9.7
4.030-3.800 0.2330 0.2460 0.959 100.0 10.2
3.800-3.610 0.2630 0.2760 0.949 100.0 10.4
3.610-3.440 0.3000 0.3150 0.935 100.0 10.6
3.440-3.290 0.3400 0.3570 0.920 100.0 10.7
3.290-3.160 0.3970 0.4170 0.891 100.0 10.8
3.160-3.050 0.4930 0.5180 0.838 100.0 10.4
3.050-2.940 0.6480 0.6870 0.711 99.8 9.2
2.940-2.850 0.9150 0.9640 0.594 99.9 10.0
2.850-2.770 1.2200 1.2830 0.466 100.0 10.3
2.770-2.690 1.5220 1.6010 0.355 100.0 10.4
2.690-2.620 1.8920 1.9890 0.259 100.0 10.4
2.620-2.550 2.1290 2.2780 0.163 100.0 7.9