Data quality metrics extracted from 7kli.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": "03c1fc425f4a42776fad3d4daa7c784f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 78.84,
    "b": 98.03,
    "c": 147.00,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.750],
    "number_observations_unique": 114929,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "R(meas)",
        "value": 0.123
      },
      {
        "type": "I/SigI",
        "value": 11.000
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 7.229
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.800,1.750],
      "number_observations_unique": 8427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "R(meas)",
          "value": 0.594
        },
        {
          "type": "I/SigI",
          "value": 3.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.407
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.800],
      "number_observations_unique": 8197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "R(meas)",
          "value": 0.500
        },
        {
          "type": "I/SigI",
          "value": 4.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.408
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations_unique": 8003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "R(meas)",
          "value": 0.406
        },
        {
          "type": "I/SigI",
          "value": 5.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.417
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations_unique": 7791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 6.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.394
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.960],
      "number_observations_unique": 7508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.290
        },
        {
          "type": "I/SigI",
          "value": 7.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.374
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.020],
      "number_observations_unique": 7309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 8.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.364
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.090],
      "number_observations_unique": 7047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 9.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.319
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations_unique": 6785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 10.310
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.283
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.260],
      "number_observations_unique": 6477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 11.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.258
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.360],
      "number_observations_unique": 6240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 11.860
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.237
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.470],
      "number_observations_unique": 5910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 12.490
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.255
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.610],
      "number_observations_unique": 5628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 13.650
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.206
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.770],
      "number_observations_unique": 5282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 14.970
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.166
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.960],
      "number_observations_unique": 4933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 16.440
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 7.093
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.200],
      "number_observations_unique": 4555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.930
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.500],
      "number_observations_unique": 4134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 20.360
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.833
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.910],
      "number_observations_unique": 3668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 21.850
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.773
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.530,4.520],
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.650
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.841
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.830,5.530],
      "number_observations_unique": 2472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 20.860
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.908
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50,7.830],
      "number_observations_unique": 1423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 23.640
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.216
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.840
High resolution limit [Å] 1.750 7.830 1.800
R(merge) 0.1150 0.0550 0.4650
R(meas) 0.1230 0.0590 0.5000
CC(1/2) 0.998 0.998 0.968
Completeness [%] 99.7 98.2 100.0
Multiplicity 7.2 6.2 7.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
50.000-7.830 0.0550 0.0590 0.998 98.2 6.2
7.830-5.530 0.0560 0.0600 0.998 99.8 6.9
5.530-4.520 0.0550 0.0590 0.998 99.7 6.8
4.520-3.910 0.0590 0.0640 0.998 99.1 6.8
3.910-3.500 0.0640 0.0700 0.998 99.4 6.8
3.500-3.200 0.0710 0.0770 0.997 99.5 6.9
3.200-2.960 0.0830 0.0890 0.997 99.5 8.1
2.960-2.770 0.0940 0.1010 0.997 99.4 7.2
2.770-2.610 0.1050 0.1130 0.997 99.5 7.2
2.610-2.470 0.1200 0.1290 0.996 99.6 7.3
2.470-2.360 0.1280 0.1380 0.996 99.5 7.2
2.360-2.260 0.1470 0.1590 0.995 99.8 7.3
2.260-2.170 0.1640 0.1760 0.994 99.8 7.3
2.170-2.090 0.1910 0.2060 0.992 99.9 7.3
2.090-2.020 0.2300 0.2470 0.989 99.9 7.4
2.020-1.960 0.2700 0.2900 0.987 99.9 7.4
1.960-1.900 0.3070 0.3300 0.985 99.9 7.4
1.900-1.840 0.3780 0.4060 0.977 100.0 7.4
1.840-1.800 0.4650 0.5000 0.968 100.0 7.4
1.800-1.750 0.5530 0.5940 0.955 100.0 7.4