Data quality metrics extracted from 4u9p.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": "b7a399c0feb808ec0adbe7923ae9a7d9",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 64.76,
    "b": 152.60,
    "c": 153.11,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [76.3,1.700],
    "number_observations": 533070,
    "number_observations_unique": 83236,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 9.480
      },
      {
        "type": "Completeness",
        "value": 98.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 34373,
      "number_observations_unique": 10820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "R(meas)",
          "value": 0.660
        },
        {
          "type": "I/SigI",
          "value": 2.030
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 38431,
      "number_observations_unique": 11594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "R(meas)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 2.610
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 37659,
      "number_observations_unique": 11328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 3.290
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 36113,
      "number_observations_unique": 10963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 4.140
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations": 33548,
      "number_observations_unique": 10596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 4.960
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 32060,
      "number_observations_unique": 10295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 6.140
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.030],
      "number_observations": 34672,
      "number_observations_unique": 9904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.100],
      "number_observations": 33245,
      "number_observations_unique": 9558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 9.130
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "number_observations": 31526,
      "number_observations_unique": 9146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 10.190
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations": 29468,
      "number_observations_unique": 8711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 11.460
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 25696,
      "number_observations_unique": 8234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 12.320
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.530],
      "number_observations": 27365,
      "number_observations_unique": 7911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 13.690
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.680],
      "number_observations": 26057,
      "number_observations_unique": 7366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 15.370
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 23880,
      "number_observations_unique": 6891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 16.330
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.100],
      "number_observations": 21105,
      "number_observations_unique": 6316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 16.920
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.390],
      "number_observations": 17429,
      "number_observations_unique": 5679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 16.840
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [4.380,3.790],
      "number_observations": 18083,
      "number_observations_unique": 5067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 18.620
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.360,4.380],
      "number_observations": 14965,
      "number_observations_unique": 4264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 18.650
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [7.580,5.360],
      "number_observations": 10494,
      "number_observations_unique": 3262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 17.590
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [76.3,7.580],
      "number_observations": 6901,
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 19.530
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 76.300 76.300 1.790
High resolution limit [Å] 1.700 7.580 1.740
R(merge) 0.0760 0.0580 0.4400
R(meas) 0.0910 0.0680 0.5250
Completeness [%] 98.2 99.6 99.1


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

Resolution [Å] R(merge) R(meas) Completeness [%]
76.300-7.580 0.0580 0.0680 99.6
7.580-5.360 0.0580 0.0690 98.1
5.360-4.380 0.0580 0.0680 98.9
4.380-3.790 0.0610 0.0710 99.4
3.790-3.390 0.0620 0.0740 97.8
3.390-3.100 0.0680 0.0810 98.9
3.100-2.870 0.0720 0.0850 99.2
2.870-2.680 0.0760 0.0900 99.1
2.680-2.530 0.0830 0.0990 98.8
2.530-2.400 0.0850 0.1030 97.8
2.400-2.290 0.0970 0.1160 98.6
2.290-2.190 0.1110 0.1320 98.9
2.190-2.100 0.1250 0.1490 99.2
2.100-2.030 0.1450 0.1720 99.5
2.030-1.960 0.1780 0.2150 98.6
1.960-1.900 0.2240 0.2690 98.8
1.900-1.840 0.2670 0.3190 99.1
1.840-1.790 0.3410 0.4070 98.8
1.790-1.740 0.4400 0.5250 99.1
1.740-1.700 0.5520 0.6600 89.8