Data quality metrics extracted from 7rsf.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": "3a64690e9c220dbb2ab6e0ecc253b634",
  "space_group_name": "P 2 2 21",
  "unit_cell": {
    "a": 46.700,
    "b": 70.994,
    "c": 289.884,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.15,2.13],
    "number_observations_unique": 54637,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.120
      },
      {
        "type": "R(meas)",
        "value": 0.133
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 6.200
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 4.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.180,2.13],
      "number_observations_unique": 2396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.013
        },
        {
          "type": "R(meas)",
          "value": 1.187
        },
        {
          "type": "R(pim)",
          "value": 0.604
        },
        {
          "type": "I/SigI",
          "value": 1.02
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.513
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 2648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.999
        },
        {
          "type": "R(meas)",
          "value": 1.134
        },
        {
          "type": "R(pim)",
          "value": 0.521
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.596
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 2682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.913
        },
        {
          "type": "R(meas)",
          "value": 1.024
        },
        {
          "type": "R(pim)",
          "value": 0.451
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.680
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 2723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.813
        },
        {
          "type": "R(meas)",
          "value": 0.907
        },
        {
          "type": "R(pim)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.759
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.310],
      "number_observations_unique": 2723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.707
        },
        {
          "type": "R(meas)",
          "value": 0.788
        },
        {
          "type": "R(pim)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.797
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.360],
      "number_observations_unique": 2656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "R(meas)",
          "value": 0.660
        },
        {
          "type": "R(pim)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.410],
      "number_observations_unique": 2739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        },
        {
          "type": "R(meas)",
          "value": 0.602
        },
        {
          "type": "R(pim)",
          "value": 0.257
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.470],
      "number_observations_unique": 2684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "R(meas)",
          "value": 0.535
        },
        {
          "type": "R(pim)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.540],
      "number_observations_unique": 2756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.421
        },
        {
          "type": "R(pim)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.610],
      "number_observations_unique": 2682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "R(pim)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.700],
      "number_observations_unique": 2746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.790],
      "number_observations_unique": 2735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.900],
      "number_observations_unique": 2755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.040],
      "number_observations_unique": 2748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.200],
      "number_observations_unique": 2775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.400],
      "number_observations_unique": 2762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.660],
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.030],
      "number_observations_unique": 2813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.810,4.610],
      "number_observations_unique": 2829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [46.15,5.810],
      "number_observations_unique": 3003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 46.150 46.150 2.220
High resolution limit [Å] 2.130 5.810 2.180
R(merge) 0.1200 0.0440 0.9990
R(meas) 0.1330 0.0500 1.1340
R(pim) 0.0570 0.0220 0.5210
CC(1/2) 0.986 0.998 0.596
Completeness [%] 98.8 98.4 97.4
Multiplicity 4.9 4.8 4.1


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
46.150-5.810 0.0440 0.0500 0.0220 0.998 98.4 4.8
5.810-4.610 0.0670 0.0740 0.0310 0.995 98.3 5.2
4.610-4.030 0.0820 0.0910 0.0380 0.992 99.8 5.1
4.030-3.660 0.0960 0.1070 0.0450 0.989 99.6 5.1
3.660-3.400 0.1110 0.1230 0.0510 0.984 99.6 5.3
3.400-3.200 0.1300 0.1440 0.0600 0.986 99.5 5.3
3.200-3.040 0.1450 0.1620 0.0710 0.984 99.5 4.8
3.040-2.900 0.1810 0.2010 0.0860 0.977 99.7 5.1
2.900-2.790 0.2200 0.2430 0.1020 0.972 99.6 5.3
2.790-2.700 0.2740 0.3030 0.1280 0.954 99.6 5.3
2.700-2.610 0.3240 0.3580 0.1490 0.945 99.6 5.4
2.610-2.540 0.3790 0.4210 0.1810 0.929 99.6 5.0
2.540-2.470 0.4780 0.5350 0.2340 0.877 99.4 4.8
2.470-2.410 0.5410 0.6020 0.2570 0.868 99.3 5.1
2.410-2.360 0.5920 0.6600 0.2850 0.838 99.1 5.0
2.360-2.310 0.7070 0.7880 0.3410 0.797 99.4 5.0
2.310-2.260 0.8130 0.9070 0.3930 0.759 99.6 4.8
2.260-2.220 0.9130 1.0240 0.4510 0.680 98.8 4.6
2.220-2.180 0.9990 1.1340 0.5210 0.596 97.4 4.1
2.180-2.130 1.0130 1.1870 0.6040 0.513 90.5 3.1