Data quality metrics extracted from 6x2s.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": "c94743a3d150c35687552a6103c1fc77",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 106.898,
    "b": 106.898,
    "c": 303.449,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.496],
    "number_observations_unique": 62200,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.146
      },
      {
        "type": "R(meas)",
        "value": 0.150
      },
      {
        "type": "R(pim)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 18.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 3045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.197
        },
        {
          "type": "R(meas)",
          "value": 2.270
        },
        {
          "type": "R(pim)",
          "value": 0.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 15.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.591
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 3012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.090
        },
        {
          "type": "R(meas)",
          "value": 2.153
        },
        {
          "type": "R(pim)",
          "value": 0.507
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 16.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.662
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 3064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.741
        },
        {
          "type": "R(meas)",
          "value": 1.790
        },
        {
          "type": "R(pim)",
          "value": 0.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.754
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 3071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.495
        },
        {
          "type": "R(meas)",
          "value": 1.537
        },
        {
          "type": "R(pim)",
          "value": 0.353
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 3075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.297
        },
        {
          "type": "R(meas)",
          "value": 1.334
        },
        {
          "type": "R(pim)",
          "value": 0.306
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 3053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.030
        },
        {
          "type": "R(meas)",
          "value": 1.059
        },
        {
          "type": "R(pim)",
          "value": 0.244
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 3061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.834
        },
        {
          "type": "R(meas)",
          "value": 0.858
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 3065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.681
        },
        {
          "type": "R(meas)",
          "value": 0.701
        },
        {
          "type": "R(pim)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 3075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "R(meas)",
          "value": 0.561
        },
        {
          "type": "R(pim)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 3088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 16.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 3053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 3100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 3098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 3096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 3135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 3122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 17.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 3143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 3182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 3225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 18.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 3437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 19.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.590
High resolution limit [Å] 2.496 6.780 2.540
R(merge) 0.1460 0.0510 2.0900
R(meas) 0.1500 0.0530 2.1530
R(pim) 0.0350 0.0120 0.5070
CC(1/2) - 0.999 0.662
Completeness [%] 99.9 99.8 99.9
Multiplicity 18.1 19.3 16.9


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.780 0.0510 0.0530 0.0120 0.999 99.8 19.3
6.780-5.380 0.0730 0.0750 0.0170 0.998 99.8 18.1
5.380-4.700 0.0770 0.0790 0.0180 0.998 100.0 19.2
4.700-4.270 0.0820 0.0840 0.0190 0.998 100.0 19.7
4.270-3.970 0.0940 0.0960 0.0230 0.997 99.8 17.6
3.970-3.730 0.1160 0.1200 0.0280 0.997 100.0 18.3
3.730-3.550 0.1480 0.1520 0.0350 0.995 100.0 18.8
3.550-3.390 0.1910 0.1960 0.0450 0.994 100.0 18.9
3.390-3.260 0.2460 0.2530 0.0570 0.989 100.0 19.0
3.260-3.150 0.3290 0.3380 0.0770 0.988 100.0 19.0
3.150-3.050 0.4130 0.4260 0.1040 0.975 99.8 16.1
3.050-2.960 0.5450 0.5610 0.1320 0.964 100.0 17.5
2.960-2.890 0.6810 0.7010 0.1630 0.947 100.0 17.9
2.890-2.820 0.8340 0.8580 0.1980 0.927 100.0 18.1
2.820-2.750 1.0300 1.0590 0.2440 0.873 100.0 18.1
2.750-2.690 1.2970 1.3340 0.3060 0.832 100.0 18.2
2.690-2.640 1.4950 1.5370 0.3530 0.806 100.0 18.1
2.640-2.590 1.7410 1.7900 0.4100 0.754 100.0 18.1
2.590-2.540 2.0900 2.1530 0.5070 0.662 99.9 16.9
2.540-2.500 2.1970 2.2700 0.5600 0.591 99.8 15.3