Data quality metrics extracted from 4yj3.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": "acf8e08b7b8b9ef3112a4501f8ff32a5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 105.20,
    "b": 157.69,
    "c": 181.92,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [91.07,3.75],
    "number_observations": 174017,
    "number_observations_unique": 31487,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.371
      },
      {
        "type": "R(meas)",
        "value": 0.513
      },
      {
        "type": "I/SigI",
        "value": 4.83
      },
      {
        "type": "Completeness",
        "value": 99.25
      },
      {
        "type": "Redundancy",
        "value": 4.40
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.88,3.75],
      "number_observations": 12797,
      "number_observations_unique": 2834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.404
        },
        {
          "type": "R(meas)",
          "value": 2.609
        },
        {
          "type": "I/SigI",
          "value": 1.40
        },
        {
          "type": "Completeness",
          "value": 99.39
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.570],
      "number_observations": 12505,
      "number_observations_unique": 2753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.670
        },
        {
          "type": "R(meas)",
          "value": 1.894
        },
        {
          "type": "I/SigI",
          "value": 1.120
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.670],
      "number_observations": 12642,
      "number_observations_unique": 2703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.712
        },
        {
          "type": "R(meas)",
          "value": 1.932
        },
        {
          "type": "I/SigI",
          "value": 1.120
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.780],
      "number_observations": 11919,
      "number_observations_unique": 2636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.164
        },
        {
          "type": "R(meas)",
          "value": 1.321
        },
        {
          "type": "I/SigI",
          "value": 1.670
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.890],
      "number_observations": 11363,
      "number_observations_unique": 2528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.097
        },
        {
          "type": "R(meas)",
          "value": 1.245
        },
        {
          "type": "I/SigI",
          "value": 1.850
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [4.160,4.020],
      "number_observations": 11249,
      "number_observations_unique": 2481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.767
        },
        {
          "type": "R(meas)",
          "value": 0.871
        },
        {
          "type": "I/SigI",
          "value": 2.280
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.160],
      "number_observations": 10793,
      "number_observations_unique": 2403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.626
        },
        {
          "type": "R(meas)",
          "value": 0.711
        },
        {
          "type": "I/SigI",
          "value": 2.660
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.320],
      "number_observations": 9656,
      "number_observations_unique": 2273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "R(meas)",
          "value": 0.521
        },
        {
          "type": "I/SigI",
          "value": 3.450
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.500],
      "number_observations": 9370,
      "number_observations_unique": 2224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "R(meas)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 4.170
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.700],
      "number_observations": 9958,
      "number_observations_unique": 2133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "R(meas)",
          "value": 0.420
        },
        {
          "type": "I/SigI",
          "value": 4.440
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.190,4.930],
      "number_observations": 9405,
      "number_observations_unique": 2024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "R(meas)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 4.330
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [5.510,5.190],
      "number_observations": 8933,
      "number_observations_unique": 1948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "R(meas)",
          "value": 0.446
        },
        {
          "type": "I/SigI",
          "value": 4.220
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.890,5.510],
      "number_observations": 8129,
      "number_observations_unique": 1804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "R(meas)",
          "value": 0.442
        },
        {
          "type": "I/SigI",
          "value": 4.170
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.360,5.890],
      "number_observations": 7346,
      "number_observations_unique": 1676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 4.320
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [6.970,6.360],
      "number_observations": 6196,
      "number_observations_unique": 1566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 5.140
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [7.790,6.970],
      "number_observations": 6459,
      "number_observations_unique": 1421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 7.490
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [8.990,7.790],
      "number_observations": 5628,
      "number_observations_unique": 1272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 10.690
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [11.010,8.990],
      "number_observations": 4521,
      "number_observations_unique": 1087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 14.120
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [15.580,11.010],
      "number_observations": 3108,
      "number_observations_unique": 830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 15.110
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [91.07,15.580],
      "number_observations": 2040,
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 17.450
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 91.070 91.070 3.670
High resolution limit [Å] 3.750 15.580 3.570
R(merge) 0.3710 0.0510 1.6700
R(meas) 0.5130 0.0620 1.8940
Completeness [%] 99.3 98.5 98.9
Multiplicity 4.4 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
91.070-15.580 0.0510 0.0620 98.5 -
15.580-11.010 0.0630 0.0730 96.7 -
11.010-8.990 0.0740 0.0860 98.9 -
8.990-7.790 0.1170 0.1340 99.6 -
7.790-6.970 0.1890 0.2150 99.9 -
6.970-6.360 0.2650 0.3070 98.3 -
6.360-5.890 0.3570 0.4070 99.5 -
5.890-5.510 0.3890 0.4420 99.8 -
5.510-5.190 0.3930 0.4460 99.7 -
5.190-4.930 0.3830 0.4330 99.8 -
4.930-4.700 0.3720 0.4200 99.7 -
4.700-4.500 0.3780 0.4340 99.6 -
4.500-4.320 0.4550 0.5210 98.6 -
4.320-4.160 0.6260 0.7110 99.3 -
4.160-4.020 0.7670 0.8710 99.8 -
4.020-3.890 1.0970 1.2450 98.3 -
3.890-3.780 1.1640 1.3210 99.2 -
3.880-3.750 1.4040 2.6090 99.4 4.6
3.780-3.670 1.7120 1.9320 99.4 -
3.670-3.570 1.6700 1.8940 98.9 -