Data quality metrics extracted from 5pat.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": "016329635630a487a09052b0e2b47693",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 95.16,
    "b": 95.16,
    "c": 116.13,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00150],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.13,1.600],
    "number_observations": 52809,
    "number_observations_unique": 40686,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "R(meas)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 9.280
      },
      {
        "type": "Completeness",
        "value": 57.500
      },
      {
        "type": "Redundancy",
        "value": 1.30
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 2703,
      "number_observations_unique": 2454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.699
        },
        {
          "type": "R(meas)",
          "value": 0.986
        },
        {
          "type": "I/SigI",
          "value": 1.210
        },
        {
          "type": "Completeness",
          "value": 47.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.380
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 3372,
      "number_observations_unique": 2880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.436
        },
        {
          "type": "I/SigI",
          "value": 1.550
        },
        {
          "type": "Completeness",
          "value": 57.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.834
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 3751,
      "number_observations_unique": 3030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 2.130
        },
        {
          "type": "Completeness",
          "value": 62.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 3717,
      "number_observations_unique": 2977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 2.650
        },
        {
          "type": "Completeness",
          "value": 62.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 3566,
      "number_observations_unique": 2847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 3.380
        },
        {
          "type": "Completeness",
          "value": 61.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "number_observations": 3474,
      "number_observations_unique": 2716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 4.310
        },
        {
          "type": "Completeness",
          "value": 60.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.910],
      "number_observations": 3398,
      "number_observations_unique": 2613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 5.720
        },
        {
          "type": "Completeness",
          "value": 60.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.980],
      "number_observations": 3232,
      "number_observations_unique": 2441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 7.270
        },
        {
          "type": "Completeness",
          "value": 58.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 3112,
      "number_observations_unique": 2312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 9.010
        },
        {
          "type": "Completeness",
          "value": 58.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "number_observations": 2989,
      "number_observations_unique": 2210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 10.240
        },
        {
          "type": "Completeness",
          "value": 57.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "number_observations": 2855,
      "number_observations_unique": 2109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 11.880
        },
        {
          "type": "Completeness",
          "value": 57.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "number_observations": 2678,
      "number_observations_unique": 1980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 13.120
        },
        {
          "type": "Completeness",
          "value": 57.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.530],
      "number_observations": 2558,
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 14.880
        },
        {
          "type": "Completeness",
          "value": 57.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.700],
      "number_observations": 2383,
      "number_observations_unique": 1767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 17.030
        },
        {
          "type": "Completeness",
          "value": 57.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "number_observations": 2160,
      "number_observations_unique": 1566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 19.320
        },
        {
          "type": "Completeness",
          "value": 55.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "number_observations": 1959,
      "number_observations_unique": 1392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 22.620
        },
        {
          "type": "Completeness",
          "value": 54.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "number_observations": 1744,
      "number_observations_unique": 1235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 24.570
        },
        {
          "type": "Completeness",
          "value": 54.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "number_observations": 1430,
      "number_observations_unique": 1022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 25.380
        },
        {
          "type": "Completeness",
          "value": 52.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "number_observations": 1128,
      "number_observations_unique": 822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 24.510
        },
        {
          "type": "Completeness",
          "value": 53.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [29.13,7.160],
      "number_observations": 600,
      "number_observations_unique": 429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 25.550
        },
        {
          "type": "Completeness",
          "value": 46.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 29.130 29.130 1.690
High resolution limit [Å] 1.600 7.160 1.640
R(merge) 0.0350 0.0190 0.3100
R(meas) 0.0490 0.0250 0.4360
CC(1/2) 0.998 0.998 0.834
Completeness [%] 57.5 46.6 57.4
Multiplicity 1.3 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%]
29.130-7.160 0.0190 0.0250 0.998 46.6
7.160-5.060 0.0180 0.0250 0.998 53.1
5.060-4.130 0.0210 0.0290 0.997 52.4
4.130-3.580 0.0260 0.0350 0.997 54.0
3.580-3.200 0.0260 0.0350 0.997 54.1
3.200-2.920 0.0270 0.0370 0.998 55.7
2.920-2.700 0.0320 0.0430 0.997 57.7
2.700-2.530 0.0370 0.0490 0.996 57.6
2.530-2.390 0.0380 0.0510 0.996 57.4
2.390-2.260 0.0430 0.0590 0.995 57.8
2.260-2.160 0.0540 0.0750 0.992 57.5
2.160-2.070 0.0610 0.0850 0.989 58.0
2.070-1.980 0.0760 0.1070 0.983 58.5
1.980-1.910 0.0960 0.1360 0.975 60.3
1.910-1.850 0.1220 0.1720 0.966 60.8
1.850-1.790 0.1540 0.2160 0.950 61.8
1.790-1.740 0.2020 0.2840 0.908 62.4
1.740-1.690 0.2500 0.3530 0.862 62.1
1.690-1.640 0.3100 0.4360 0.834 57.4
1.640-1.600 0.6990 0.9860 0.380 47.4