Data quality metrics extracted from 6x2u.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": "53d2fd5a55394bce94e96d693897c3f4",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 106.717,
    "b": 106.717,
    "c": 303.483,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.200],
    "number_observations_unique": 140356,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.575
      },
      {
        "type": "R(meas)",
        "value": 0.589
      },
      {
        "type": "R(pim)",
        "value": 0.133
      },
      {
        "type": "I/SigI",
        "value": 4.000
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 21.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.200],
      "number_observations_unique": 4437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.507
        },
        {
          "type": "R(meas)",
          "value": 5.634
        },
        {
          "type": "R(pim)",
          "value": 3.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 21.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.501
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.240],
      "number_observations_unique": 4436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 6.330
        },
        {
          "type": "R(meas)",
          "value": 6.475
        },
        {
          "type": "R(pim)",
          "value": 1.181
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 21.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.508
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.280],
      "number_observations_unique": 4437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.695
        },
        {
          "type": "R(meas)",
          "value": 5.826
        },
        {
          "type": "R(pim)",
          "value": 1.354
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 21.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.596
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.320],
      "number_observations_unique": 4423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.409
        },
        {
          "type": "R(meas)",
          "value": 5.534
        },
        {
          "type": "R(pim)",
          "value": 1.221
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.706
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 4407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.151
        },
        {
          "type": "R(meas)",
          "value": 5.271
        },
        {
          "type": "R(pim)",
          "value": 1.161
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 21.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 4463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.082
        },
        {
          "type": "R(meas)",
          "value": 4.180
        },
        {
          "type": "R(pim)",
          "value": 1.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.831
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.480],
      "number_observations_unique": 4437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.505
        },
        {
          "type": "R(meas)",
          "value": 3.594
        },
        {
          "type": "R(pim)",
          "value": 0.891
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.863
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.540],
      "number_observations_unique": 4444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.645
        },
        {
          "type": "R(meas)",
          "value": 2.710
        },
        {
          "type": "R(pim)",
          "value": 0.787
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 20.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.610],
      "number_observations_unique": 4435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.492
        },
        {
          "type": "R(meas)",
          "value": 2.547
        },
        {
          "type": "R(pim)",
          "value": 0.584
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations_unique": 4442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.967
        },
        {
          "type": "R(meas)",
          "value": 2.011
        },
        {
          "type": "R(pim)",
          "value": 0.522
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations_unique": 4484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.522
        },
        {
          "type": "R(meas)",
          "value": 1.556
        },
        {
          "type": "R(pim)",
          "value": 0.413
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.870],
      "number_observations_unique": 4461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.090
        },
        {
          "type": "R(meas)",
          "value": 1.115
        },
        {
          "type": "R(pim)",
          "value": 0.321
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.990],
      "number_observations_unique": 4482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.778
        },
        {
          "type": "R(meas)",
          "value": 0.796
        },
        {
          "type": "R(pim)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.120],
      "number_observations_unique": 4502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.507
        },
        {
          "type": "R(pim)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.290],
      "number_observations_unique": 4504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.349
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.490],
      "number_observations_unique": 4519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.760],
      "number_observations_unique": 4555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.140],
      "number_observations_unique": 4587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.970,4.740],
      "number_observations_unique": 4657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 20.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.970],
      "number_observations_unique": 4913,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 20.300
        },
        {
          "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 2.280
High resolution limit [Å] 2.200 5.970 2.240
R(merge) 0.5750 - 6.3300
R(meas) 0.5890 - 6.4750
R(pim) 0.1330 0.0140 1.1810
CC(1/2) - 0.999 0.508
Completeness [%] 99.9 99.6 99.9
Multiplicity 21.6 20.3 21.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.970 - - 0.0140 0.999 99.6 20.3
5.970-4.740 0.0600 0.0610 0.0250 0.999 99.8 20.6
4.740-4.140 0.1120 0.1140 0.0290 0.999 100.0 21.6
4.140-3.760 0.1330 0.1360 0.0470 0.998 100.0 22.5
3.760-3.490 0.2240 0.2290 0.0710 0.998 100.0 22.9
3.490-3.290 0.3420 0.3490 0.1110 0.994 100.0 19.7
3.290-3.120 0.4950 0.5070 0.1680 0.994 100.0 21.7
3.120-2.990 0.7780 0.7960 0.2320 0.993 100.0 22.2
2.990-2.870 1.0900 1.1150 0.3210 0.987 100.0 22.5
2.870-2.770 1.5220 1.5560 0.4130 0.982 100.0 22.5
2.770-2.690 1.9670 2.0110 0.5220 0.970 100.0 22.8
2.690-2.610 2.4920 2.5470 0.5840 0.937 100.0 20.3
2.610-2.540 2.6450 2.7100 0.7870 0.829 99.9 20.0
2.540-2.480 3.5050 3.5940 0.8910 0.863 100.0 21.2
2.480-2.420 4.0820 4.1800 1.1110 0.831 100.0 21.6
2.420-2.370 5.1510 5.2710 1.1610 0.823 99.9 21.8
2.370-2.320 5.4090 5.5340 1.2210 0.706 100.0 21.9
2.320-2.280 5.6950 5.8260 1.3540 0.596 99.9 21.9
2.280-2.240 6.3300 6.4750 1.1810 0.508 99.9 21.8
2.240-2.200 5.5070 5.6340 3.5100 0.501 99.9 21.8