Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3qpz.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": "dc20a5ed49aba61f952fd988060ac4db",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 81.642,
    "b": 85.368,
    "c": 162.624,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.930,1.750],
    "number_observations_unique": 106837,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 16.300
      },
      {
        "type": "Completeness",
        "value": 92.800
      },
      {
        "type": "Redundancy",
        "value": 3.970
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.750],
      "number_observations": 22278,
      "number_observations_unique": 7414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 65.200
        },
        {
          "type": "Redundancy",
          "value": 2.980
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.810],
      "number_observations": 35200,
      "number_observations_unique": 9665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 85.200
        },
        {
          "type": "Redundancy",
          "value": 3.620
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.890],
      "number_observations": 42432,
      "number_observations_unique": 10482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 4.020
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.970],
      "number_observations": 42640,
      "number_observations_unique": 10627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 3.990
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.070],
      "number_observations": 43385,
      "number_observations_unique": 10924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.950
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.200],
      "number_observations": 44943,
      "number_observations_unique": 11223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 10.500
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.980
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.380],
      "number_observations": 47005,
      "number_observations_unique": 11411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 14.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.610],
      "number_observations": 48874,
      "number_observations_unique": 11486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 19.400
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.230
        }
      ]
    },
    {
      "resolution_limits": [3.770,2.990],
      "number_observations": 50180,
      "number_observations_unique": 11626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 30.100
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.290
        }
      ]
    },
    {
      "resolution_limits": [39.930,3.770],
      "number_observations": 50883,
      "number_observations_unique": 11979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 46.500
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.180
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	39.930	39.930	1.890
High resolution limit [Å]	1.750	3.770	1.810
R(merge)	0.0360	0.0220	0.2890
Completeness [%]	92.8	99.8	85.2
Multiplicity	4.0	4.2	3.6

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
39.930	-	3.770	0.0220	99.8	4.2
3.770	-	2.990	0.0300	99.9	4.3
2.990	-	2.610	0.0480	99.6	4.2
2.610	-	2.380	0.0660	99.1	4.1
2.380	-	2.200	0.0930	98.0	4.0
2.200	-	2.070	0.1240	95.6	4.0
2.070	-	1.970	0.1630	93.2	4.0
1.970	-	1.890	0.2170	91.6	4.0
1.890	-	1.810	0.2890	85.2	3.6
1.810	-	1.750	0.3550	65.2	3.0