Data quality metrics extracted from 5c4i.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": "14e30f68a85eebe73fe6dabde2f37179",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 84.351,
    "b": 152.203,
    "c": 171.824,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97959],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.270],
    "number_observations": 457689,
    "number_observations_unique": 82345,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.171
      },
      {
        "type": "R(meas)",
        "value": 0.188
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 81.100
      },
      {
        "type": "Redundancy",
        "value": 5.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.320,2.280],
      "number_observations_unique": 2551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.577
        },
        {
          "type": "R(meas)",
          "value": 0.644
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 50.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.320],
      "number_observations_unique": 2803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "R(meas)",
          "value": 0.596
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 56.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.789
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.360],
      "number_observations_unique": 2951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.553
        },
        {
          "type": "R(pim)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 59.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.837
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.410],
      "number_observations_unique": 3177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.479
        },
        {
          "type": "R(meas)",
          "value": 0.530
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 62.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.460],
      "number_observations_unique": 3301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "R(meas)",
          "value": 0.543
        },
        {
          "type": "R(pim)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 66.400
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.510],
      "number_observations_unique": 3477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 69.200
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.570],
      "number_observations_unique": 3639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "R(meas)",
          "value": 0.497
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 71.900
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.630],
      "number_observations_unique": 3527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.457
        },
        {
          "type": "R(pim)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 70.200
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.700],
      "number_observations_unique": 4034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.420
        },
        {
          "type": "R(meas)",
          "value": 0.459
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 80.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.780],
      "number_observations_unique": 4193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.412
        },
        {
          "type": "R(pim)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 83.400
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.870],
      "number_observations_unique": 4427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 87.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.980],
      "number_observations_unique": 4713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.090],
      "number_observations_unique": 4825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.260
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.240],
      "number_observations_unique": 4821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.410],
      "number_observations_unique": 4630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.620],
      "number_observations_unique": 5013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.900],
      "number_observations_unique": 5062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.290],
      "number_observations_unique": 5089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.190,4.910],
      "number_observations_unique": 4909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.190],
      "number_observations_unique": 5203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.360
High resolution limit [Å] 2.270 6.190 2.320
R(merge) 0.1710 0.0820 0.5370
R(meas) 0.1880 0.0890 0.5960
R(pim) 0.0760 0.0350 0.2510
CC(1/2) - 0.996 0.789
Completeness [%] 81.1 95.8 56.1
Multiplicity 5.6 6.1 4.9


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.190 0.0820 0.0890 0.0350 0.996 95.8 6.1
6.190-4.910 0.1050 0.1150 0.0450 0.993 94.9 6.2
4.910-4.290 0.1060 0.1160 0.0460 0.993 98.5 5.9
4.290-3.900 0.1250 0.1360 0.0540 0.989 98.9 6.0
3.900-3.620 0.1400 0.1520 0.0600 0.988 98.6 6.0
3.620-3.410 0.1650 0.1810 0.0730 0.982 91.1 5.6
3.410-3.240 0.1940 0.2140 0.0870 0.976 95.3 5.5
3.240-3.090 0.2370 0.2600 0.1040 0.967 95.2 5.6
3.090-2.980 0.2880 0.3150 0.1250 0.959 93.0 5.6
2.980-2.870 0.3260 0.3550 0.1400 0.946 87.9 5.8
2.870-2.780 0.3770 0.4120 0.1620 0.919 83.4 5.8
2.780-2.700 0.4200 0.4590 0.1830 0.916 80.0 5.7
2.700-2.630 0.4130 0.4570 0.1900 0.891 70.2 5.2
2.630-2.570 0.4480 0.4970 0.2090 0.851 71.9 5.1
2.570-2.510 0.4770 0.5290 0.2220 0.831 69.2 5.0
2.510-2.460 0.4900 0.5430 0.2270 0.847 66.4 5.0
2.460-2.410 0.4790 0.5300 0.2210 0.870 62.8 5.0
2.410-2.360 0.4990 0.5530 0.2330 0.837 59.1 4.9
2.360-2.320 0.5370 0.5960 0.2510 0.789 56.1 4.9
2.320-2.280 0.5770 0.6440 0.2770 0.788 50.8 4.4