Data quality metrics extracted from 6q1r.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": "d314fb5cc9d1a5cc45b422407be0e463",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.431,
    "b": 203.248,
    "c": 48.112,
    "alpha": 90.00,
    "beta": 89.96,
    "gamma": 90.00
  },
  "wavelengths": [0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations": 145983,
    "number_observations_unique": 34287,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.528
      },
      {
        "type": "R(meas)",
        "value": 0.600
      },
      {
        "type": "R(pim)",
        "value": 0.279
      },
      {
        "type": "I/SigI",
        "value": 2.000
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 4.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 1668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.979
        },
        {
          "type": "R(meas)",
          "value": 3.516
        },
        {
          "type": "R(pim)",
          "value": 1.834
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.121
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 1721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.597
        },
        {
          "type": "R(meas)",
          "value": 3.035
        },
        {
          "type": "R(pim)",
          "value": 1.541
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.207
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 1695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.379
        },
        {
          "type": "R(meas)",
          "value": 2.767
        },
        {
          "type": "R(pim)",
          "value": 1.386
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.023
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 1699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.339
        },
        {
          "type": "R(meas)",
          "value": 2.703
        },
        {
          "type": "R(pim)",
          "value": 1.329
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.228
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 1680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.047
        },
        {
          "type": "R(meas)",
          "value": 2.356
        },
        {
          "type": "R(pim)",
          "value": 1.145
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.323
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 1707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.874
        },
        {
          "type": "R(meas)",
          "value": 2.173
        },
        {
          "type": "R(pim)",
          "value": 1.080
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.320
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.635
        },
        {
          "type": "R(meas)",
          "value": 1.882
        },
        {
          "type": "R(pim)",
          "value": 0.913
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.364
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 1759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.438
        },
        {
          "type": "R(meas)",
          "value": 1.615
        },
        {
          "type": "R(pim)",
          "value": 0.723
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.580
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 1698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.158
        },
        {
          "type": "R(meas)",
          "value": 1.305
        },
        {
          "type": "R(pim)",
          "value": 0.591
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.609
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 1728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.971
        },
        {
          "type": "R(meas)",
          "value": 1.093
        },
        {
          "type": "R(pim)",
          "value": 0.491
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.720
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.885
        },
        {
          "type": "R(meas)",
          "value": 0.995
        },
        {
          "type": "R(pim)",
          "value": 0.446
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.754
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 1732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.686
        },
        {
          "type": "R(meas)",
          "value": 0.771
        },
        {
          "type": "R(pim)",
          "value": 0.346
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.794
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "R(meas)",
          "value": 0.638
        },
        {
          "type": "R(pim)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "R(meas)",
          "value": 0.542
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 1709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.433
        },
        {
          "type": "R(pim)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.887
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 1683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.331
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 1751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 1722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 1736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.800
High resolution limit [Å] 2.700 7.320 2.750
R(merge) 0.5280 0.1740 2.5970
R(meas) 0.6000 0.1960 3.0350
R(pim) 0.2790 0.0890 1.5410
CC(1/2) - 0.962 0.207
Completeness [%] 99.1 98.8 98.3
Multiplicity 4.3 4.5 3.5


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.320 0.1740 0.1960 0.0890 0.962 98.8 4.5
7.320-5.810 0.2260 0.2540 0.1140 0.952 99.5 4.6
5.810-5.080 0.2690 0.3010 0.1320 0.950 99.7 4.8
5.080-4.620 0.2580 0.2890 0.1280 0.944 99.9 4.8
4.620-4.290 0.2890 0.3310 0.1570 0.921 98.1 4.1
4.290-4.030 0.3810 0.4330 0.2000 0.887 99.3 4.4
4.030-3.830 0.4830 0.5420 0.2420 0.860 99.7 4.6
3.830-3.660 0.5660 0.6380 0.2880 0.844 99.5 4.5
3.660-3.520 0.6860 0.7710 0.3460 0.794 99.7 4.6
3.520-3.400 0.8850 0.9950 0.4460 0.754 99.7 4.6
3.400-3.300 0.9710 1.0930 0.4910 0.720 99.9 4.6
3.300-3.200 1.1580 1.3050 0.5910 0.609 100.0 4.5
3.200-3.120 1.4380 1.6150 0.7230 0.580 99.9 4.6
3.120-3.040 1.6350 1.8820 0.9130 0.364 98.4 3.9
3.040-2.970 1.8740 2.1730 1.0800 0.320 97.9 3.7
2.970-2.910 2.0470 2.3560 1.1450 0.323 98.5 3.9
2.910-2.850 2.3390 2.7030 1.3290 0.228 98.7 3.9
2.850-2.800 2.3790 2.7670 1.3860 0.023 98.7 3.7
2.800-2.750 2.5970 3.0350 1.5410 0.207 98.3 3.5
2.750-2.700 2.9790 3.5160 1.8340 0.121 97.3 3.3