Data quality metrics extracted from 6ecz.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": "6a5c2d438abec4a4f9acb5f608d54f6d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.880,
    "b": 41.884,
    "c": 72.905,
    "alpha": 90.00,
    "beta": 104.45,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.210],
    "number_observations": 46631,
    "number_observations_unique": 12387,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "R(meas)",
        "value": 0.167
      },
      {
        "type": "R(pim)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.250,2.210],
      "number_observations_unique": 564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.673
        },
        {
          "type": "R(meas)",
          "value": 0.783
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.725
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.250],
      "number_observations_unique": 621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.563
        },
        {
          "type": "R(meas)",
          "value": 0.655
        },
        {
          "type": "R(pim)",
          "value": 0.334
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.764
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.290],
      "number_observations_unique": 611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "R(meas)",
          "value": 0.634
        },
        {
          "type": "R(pim)",
          "value": 0.322
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.330],
      "number_observations_unique": 595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.504
        },
        {
          "type": "R(meas)",
          "value": 0.586
        },
        {
          "type": "R(pim)",
          "value": 0.298
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.781
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.380],
      "number_observations_unique": 601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.513
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.792
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.430],
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "R(meas)",
          "value": 0.501
        },
        {
          "type": "R(pim)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.490],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "R(meas)",
          "value": 0.430
        },
        {
          "type": "R(pim)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.879
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.550],
      "number_observations_unique": 628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.451
        },
        {
          "type": "R(pim)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.868
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.620],
      "number_observations_unique": 601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "R(meas)",
          "value": 0.363
        },
        {
          "type": "R(pim)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.897
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.700],
      "number_observations_unique": 614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.780],
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "R(meas)",
          "value": 0.284
        },
        {
          "type": "R(pim)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.880],
      "number_observations_unique": 645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.000],
      "number_observations_unique": 596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.140],
      "number_observations_unique": 637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.300],
      "number_observations_unique": 625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.510],
      "number_observations_unique": 627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.780],
      "number_observations_unique": 629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.160],
      "number_observations_unique": 640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.760],
      "number_observations_unique": 659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.000],
      "number_observations_unique": 664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.290
High resolution limit [Å] 2.210 6.000 2.250
R(merge) 0.1430 0.0450 0.5630
R(meas) 0.1670 0.0530 0.6550
R(pim) 0.0850 0.0280 0.3340
CC(1/2) - 0.995 0.764
Completeness [%] 96.8 98.1 96.1
Multiplicity 3.8 3.5 3.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.000 0.0450 0.0530 0.0280 0.995 98.1 3.5
6.000-4.760 0.0530 0.0630 0.0320 0.995 99.2 3.7
4.760-4.160 0.0600 0.0700 0.0360 0.994 98.3 3.7
4.160-3.780 0.0690 0.0810 0.0420 0.992 98.1 3.8
3.780-3.510 0.0910 0.1060 0.0540 0.990 97.8 3.8
3.510-3.300 0.1100 0.1280 0.0650 0.987 99.4 3.8
3.300-3.140 0.1380 0.1610 0.0830 0.976 97.0 3.8
3.140-3.000 0.1800 0.2090 0.1070 0.963 96.1 3.8
3.000-2.880 0.2050 0.2390 0.1210 0.958 98.9 3.8
2.880-2.780 0.2440 0.2840 0.1440 0.936 94.5 3.8
2.780-2.700 0.2650 0.3080 0.1580 0.923 99.2 3.8
2.700-2.620 0.3120 0.3630 0.1840 0.897 94.1 3.8
2.620-2.550 0.3880 0.4510 0.2300 0.868 97.7 3.8
2.550-2.490 0.3690 0.4300 0.2190 0.879 95.8 3.8
2.490-2.430 0.4320 0.5010 0.2540 0.843 94.4 3.8
2.430-2.380 0.4420 0.5130 0.2610 0.792 97.7 3.8
2.380-2.330 0.5040 0.5860 0.2980 0.781 94.0 3.8
2.330-2.290 0.5460 0.6340 0.3220 0.790 94.7 3.8
2.290-2.250 0.5630 0.6550 0.3340 0.764 96.1 3.8
2.250-2.210 0.6730 0.7830 0.3990 0.725 93.7 3.8